[(2-butyl-1H-imidazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 481434
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C19H28N4O/c1-2-3-9-19-21-12-17(22-19)14-23(15-18-8-6-11-24-18)13-16-7-4-5-10-20-16/h4-5,7,10,12,18H,2-3,6,8-9,11,13-15H2,1H3,(H,21,22)
• InChIKey: WQENBEKBPDVVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.286455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.422595
• LogD (pH = 7.4): 2.5172498
• Log P: 2.597244
• 摩尔折射率: 95.4911 cm^3
• 极化性: 37.504402 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -1.48
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9